اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدAb initio calculation of Effective Work Functions for a TiN/HfO2/SiO2/Si transistor stack
121
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Ab initio techniques are used to calculate the effective work function (Weff) of a TiN/HfO2/SiO2/Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first order many body effects. The required band offsets were calculated at each interface varying its composition. Finally the transitivity of LDA calculated bulk band lineups were used and completed by MBPT bulk corrections for the terminating materials (Si and TiN) of the MOS stack. With these corrections the ab initio calculations predict a Weff of a TiN metal gate on HfO2 to be close to 5.0 eV.
قيم البحث
اقرأ أيضاً
A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The obtained offset
s and the resulting bandstructure are used as input for the microscopic calculation of photoluminescence spectra yielding very good agreement with recent experimental results.
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the Al-Ti allo
y system. The method combines the cluster expansion formalism in its most general form (to model the systems energetics) with the inversion of the well-known Wulff construction (to recover interfacial energies from equilibrium precipitate shapes). Although the inverse Wulff construction only provides the relative magnitude of the various interfacial free energies, absolute free energies can be recovered from a calculation of a single, conveniently chosen, planar interface. The method is able to account for essentially all sources of entropy (arising from phonons, bulk point defects, as well as interface roughness) and is thus able to transparently handle both atomically smooth and rough interfaces. The approach expresses the resulting orientation-dependence of the interfacial properties using symmetry-adapted bases for general orientation-dependent quantities. As a by-product, this paper thus provides a simple and general method to generate such basis functions, which prove useful in a variety of other applications, for instance to represent the anisotropy of the so-called constituent strain elastic energy.
Ferroelectric HfO2 (fe-HfO2) has garnered increasing research interest for nonvolatile memories and low-power transistors. However, many challenges are to be resolved. One of them is the depolarizing effect that is commonly attributed to the formatio
n of fe-HfO2: electrode interface. In addition to this interface, it is not hard to find that HfO2 is rarely used in isolation but most often in combination with non-ferroelectric dielectric in real device for practical reasons. This leads to the formation of fe-HfO2: dielectric interface. Recently, counterintuitive enhancement of ferroelectricity in fe-HfO2 grown on SiO2 has been discovered experimentally, opening up a previously unknown region in design space. Yet, a deeper understanding of the role of SiO2 in enabling the enhanced ferroelectricity in fe-HfO2 still lacks. Here, we investigate the electronic structures of ten fe-HfO2: oxide dielectric interfaces. We find that while in most cases, as expected, interface formation introduces depolarizing fields in fe-HfO2, SiO2 and GeO2 stand out as two abnormal dielectrics in the sense that they surprisingly hyperpolarize fe-HfO2, in consistence with the experimental findings. We provide explanations from a chemical bonding perspective. This work suggests that the interplay between fe-HfO2 and non-ferroelectric dielectric is nontrivial and cannot be neglected toward an improved understanding of HfO2 ferroelectricity.
The possibility that an unconventional depletion in the center of the charge density distribution of certain nuclei occurs due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. We report on ab
initio self-consistent Greens function calculations of one of such candidates, $^{34}$Si, together with its Z+2 neighbour $^{36}$S. Binding energies, rms radii and density distributions of the two nuclei as well as low-lying spectroscopy of $^{35}$Si, $^{37}$S, $^{33}$Al and $^{35}$P are discussed. The interpretation of one-nucleon removal and addition spectra in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input inter-nucleon interactions. The prediction regarding the (non-)existence of the bubble structure in $^{34}$Si varies significantly with the nuclear Hamiltonian used. However, demanding that the experimental charge density distribution and the root mean square radius of $^{36}$S are well reproduced, along with $^{34}$Si and $^{36}$S binding energies, only leaves the NNLO$_{text{sat}}$ Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of $^{34}$Si, is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1/2$^-$-3/2$^-$ splitting in the spectrum of $^{35}$Si as compared to $^{37}$S.
Several research groups have recently reported {em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches.
We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the two coexisting phases. Although both approaches rely on the use of classical reference systems consisting of parameterized empirical interaction models, we point out that in the free energy approach the final results are independent of the reference system, whereas in the current form of the coexistence approach they depend on it. We present a scheme for correcting the predictions of the coexistence approach for differences between the reference and {em ab initio} systems. To illustrate the practical operation of the scheme, we present calculations of the high-pressure melting properties of iron using the corrected coexistence approach, which agree closely with earlier results from the free energy approach. A quantitative assessment is also given of finite-size errors, which we show can be reduced to a negligible size.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
